(2R)-N-hydroxy-2-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanamide

C31H47NO4 — CID 162863646

IUPAC(2R)-N-hydroxy-2-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanamide
SMILESC=C(CC[C@@H](C(=O)NO)[C@H]1[C@@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C
InChIInChI=1S/C31H47NO4/c1-18(2)19(3)9-10-20(27(35)32-36)26-23(33)17-31(8)22-11-12-24-28(4,5)25(34)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-24,26,33,36H,3,9-10,12,14-17H2,1-2,4-8H3,(H,32,35)/t20-,23+,24+,26+,29-,30-,31+/m1/s1
InChIKeyDZQNCRTYVJJKBZ-FXXLROIXSA-N
MW497.72 g/mol
LogP6.17
Rot. Bonds6

About (2R)-N-hydroxy-2-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanamide

(2R)-N-hydroxy-2-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanamide (PubChem CID 162863646) has the molecular formula C31H47NO4 and a molecular weight of 497.72 g/mol. Its IUPAC name is (2R)-N-hydroxy-2-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanamide.

Molecular Properties

Compound Name(2R)-N-hydroxy-2-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanamide
PubChem CID162863646
Molecular FormulaC31H47NO4
Molecular Weight497.72 g/mol
Exact Mass497.35
IUPAC Name(2R)-N-hydroxy-2-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanamide
SMILESC=C(CC[C@@H](C(=O)NO)[C@H]1[C@@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C
InChIInChI=1S/C31H47NO4/c1-18(2)19(3)9-10-20(27(35)32-36)26-23(33)17-31(8)22-11-12-24-28(4,5)25(34)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-24,26,33,36H,3,9-10,12,14-17H2,1-2,4-8H3,(H,32,35)/t20-,23+,24+,26+,29-,30-,31+/m1/s1
InChIKeyDZQNCRTYVJJKBZ-FXXLROIXSA-N
XLogP6.17
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.72
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-N-hydroxy-2-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanamide with MolForge

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Related Compounds

2-[(10S,13R,14R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
CID 138114865
(2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
CID 44583859
(2R)-2-[(14R,15S)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
CID 46843486
(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 15953748
(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexanoic acid
CID 10528367
(2R)-2-[(3S,5R,10S,13R,14S,16R,17R)-3,16-dihydroxy-14-(hydroxymethyl)-4,4,10,13-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
CID 132582274
2-(3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-6-methyl-5-methylideneheptanoic acid
CID 85123395
(5R,10S,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 156580644
(2R)-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
CID 56842629
methyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate
CID 51042622
(2R)-2-[(2R,3R,3aR,6S,7R,9bR)-7-ethenyl-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
CID 162938225
(5R,10S,13S,14S,17S)-17-[(2S,4S)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 50994471

Frequently Asked Questions

What is the IUPAC name of (2R)-N-hydroxy-2-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanamide?
The IUPAC name of (2R)-N-hydroxy-2-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanamide (CID 162863646) is (2R)-N-hydroxy-2-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanamide.
What is the SMILES notation for (2R)-N-hydroxy-2-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanamide?
The canonical SMILES for (2R)-N-hydroxy-2-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanamide is C=C(CC[C@@H](C(=O)NO)[C@H]1[C@@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C.
What is the InChIKey of (2R)-N-hydroxy-2-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanamide?
The InChIKey is DZQNCRTYVJJKBZ-FXXLROIXSA-N. The full InChI is InChI=1S/C31H47NO4/c1-18(2)19(3)9-10-20(27(35)32-36)26-23(33)17-31(8)22-11-12-24-28(4,5)25(34)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-24,26,33,36H,3,9-10,12,14-17H2,1-2,4-8H3,(H,32,35)/t20-,23+,24+,26+,29-,30-,31+/m1/s1.
What are the key properties of (2R)-N-hydroxy-2-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanamide?
(2R)-N-hydroxy-2-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanamide has a molecular weight of 497.72 g/mol, XLogP of 6.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-hydroxy-2-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanamide is sourced from PubChem (CID 162863646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).